International Research Fellowship Program: A First-Principles Molecular Dynamics Investigation of the Catalytic Activity and Transport Properties of Ceria-Based Surfaces for Solid

0701180伍德国际研究奖学金计划使美国科学家和工程师能够在国外进行9到24个月的研究。该计划的奖项提供了联合研究的机会，并利用国外独特或互补的设施、专业知识和实验条件。该奖项将支持Brandon C.Wood博士与印度班加罗尔贾瓦哈拉尔·尼赫鲁高级科学研究中心(JNCASR)的Shobhana Narasimhan博士合作，获得为期12个月的研究奖学金。对于继续开发先进的固体氧化物燃料电池来说，CeO2是一种特别重要的材料，它在燃料电池功能的三个主要方面具有潜在的应用潜力：第一，作为降温操作的有效电解液；第二，作为促进表面活性燃料氧化的阳极成分；第三，作为生产氢燃料的潜在催化剂。然而，用于实际固体氧化物燃料电池的CeO2基材料的开发和优化被证明是极其困难的，这在很大程度上是因为人们对纯和受主掺杂的催化CeO2的基本表面化学和原子动力学了解相对较少。这项研究的目的是利用先进的计算技术来阐明这些特性，这些技术提供了前所未有的控制参数调节，这是传统实验无法获得的。基于第一性原理的分子动力学模拟可以在原子长度和时间尺度上对吸附、传输和催化的详细路径和机制进行前所未有的可视化。实施了计算方法的最新进展，包括DFT+U和元动力学，这些方法能够克服由于CeO2电子结构的复杂性及其相对较慢的传输时间尺度而造成的计算困难，从而促进了这项研究。总而言之，这些独特的技术非常适合于提供实用和定量的准确描述氧化铈表面的催化作用。主办方在表面化学催化的计算模型方面的工作在国际上是公认的，为研究项目的成功实现创造了一个理想的联盟。

0701180WoodThe International Research Fellowship Program enables U.S. scientists and engineers to conduct nine to twenty-four months of research abroad. The program's awards provide opportunities for joint research, and the use of unique or complementary facilities, expertise and experimental conditions abroad.This award will support a twelve-month research fellowship by Dr. Brandon C. Wood to work with Dr. Shobhana Narasimhan at Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) in Bangalore, India. Ceria is a particularly important material for the continued development of advanced solid-oxide fuel cells and has the distinction of potential application in three major aspects of fuel-cell function: first, as an effective electrolyte for reduced-temperature operation; second, as an anode component to promote surface-active fuel oxidation; and third, as a potential catalyst for the production of hydrogen fuel. However, development and optimization of ceria-based materials for real solid-oxide fuel-cell applications has proven extremely difficult, largely because the fundamental surface chemistry and atomistic dynamics of pure and acceptor-doped catalytic ceria are relatively poorly understood. The aim of this research is to elucidate these properties using advanced computational techniques, which offer unprecedented regulation of control parameters in a way unobtainable in traditional experiments. Molecular dynamics simulations based on first principles permit unprecedented visualization of the detailed pathways and mechanisms of adsorption, transport, and catalysis at the atomistic length- and timescales. The study is facilitated by the implementation of recent advances in computational methodology, including DFT+U and metadynamics, which are capable of overcoming computational difficulties owing to the complexity of the electronic structure of ceria and its relatively slow transport timescales. Together, these unique techniques are well suited to provide a practical and quantitatively accurate description of catalysis on ceria-based surfaces. The host group is internationally recognized for work in computational modeling of surface chemical catalysis, creating an ideally suited alliance for the successful realization of the research project.